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CHEMBRIDGE-ZINC00284980

 MMsINC code: MMs00601288
Type: Neutral
Formula: C11H14N2O3S
SMILES:   S(NC(=O)C(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H14N2O3S/c1-11(2,3)10(14)12-17-9-6-4-8(5-7-9)13(15)16/h4-7H,1-3H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.31 g/mol  logS: -4.09367  SlogP: 2.7642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510036  Sterimol/B1: 3.54417  Sterimol/B2: 3.69812  Sterimol/B3: 3.74207
  Sterimol/B4: 4.67538  Sterimol/L: 15.1575 
 
 Surface and Volume Properties
  Accessible surface: 468.537  Positive charged surface: 209.259  Negative charged surface: 259.278  Volume: 229.875
  Hydrophobic surface: 301.995  Hydrophilic surface: 166.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.